{3-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropyl}dimethylamine

• ChemBase编号: 687152
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1c(N2CCN(CC(CN(C)C)(C)C)CC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(CC1)CC(CN(C)C)(C)C
• InChI: InChI=1S/C17H31N5O2/c1-17(2,12-20(3)4)13-21-7-9-22(10-8-21)14-11-15(23-5)19-16(18-14)24-6/h11H,7-10,12-13H2,1-6H3
• InChIKey: VWTHTXBEZGGEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropyl}dimethylamine
• IUPAC传统名: {3-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropyl}dimethylamine
• 别名: 3-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-N,N,2,2-tetramethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6080629
• LogD (pH = 7.4): 0.27743635
• Log P: 2.6075368
• 摩尔折射率: 98.3442 cm^3
• 极化性: 37.304928 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.12
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7